1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride

C17H20ClN3O4S — CID 20786981

IUPAC1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](c3ccc([N+](=O)[O-])cc3)CC2)cc1.[Cl-]
InChIInChI=1S/C17H19N3O4S.ClH/c1-14-2-8-17(9-3-14)25(23,24)19-12-10-18(11-13-19)15-4-6-16(7-5-15)20(21)22;/h2-9H,10-13H2,1H3;1H
InChIKeyOMWRDNIJBUWARB-UHFFFAOYSA-N
MW397.88 g/mol
LogP-1.87
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride

1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride (PubChem CID 20786981) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
PubChem CID20786981
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](c3ccc([N+](=O)[O-])cc3)CC2)cc1.[Cl-]
InChIInChI=1S/C17H19N3O4S.ClH/c1-14-2-8-17(9-3-14)25(23,24)19-12-10-18(11-13-19)15-4-6-16(7-5-15)20(21)22;/h2-9H,10-13H2,1H3;1H
InChIKeyOMWRDNIJBUWARB-UHFFFAOYSA-N
XLogP-1.87
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride (CID 20786981) is 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride is Cc1ccc(S(=O)(=O)N2CC[NH+](c3ccc([N+](=O)[O-])cc3)CC2)cc1.[Cl-].
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride?
The InChIKey is OMWRDNIJBUWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S.ClH/c1-14-2-8-17(9-3-14)25(23,24)19-12-10-18(11-13-19)15-4-6-16(7-5-15)20(21)22;/h2-9H,10-13H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride?
1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride has a molecular weight of 397.88 g/mol, XLogP of -1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride is sourced from PubChem (CID 20786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).